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Chemical ID: 6877197
Chemical ID:
6877197
Name [?]:
4-acetonyl-7-(3,4-dimethoxyphenyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
CC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C17H16N2O4S/c1-10(20)7-19-9-18-16-15(17(19)21)12(8-24-16)11-4-5-13(22-2)14(6-11)23-3/h4-6,8-9H,7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,22,16,17,20,4,13,6,2,15,12,18,19,9,8,10,7,5,3,11,23,21,14/rA:24nCCOCNCNCCCOCCSCCCCCCOCOC/rB:s1;d2;s2;s4;s5;d6;s7;d8;s5s9;d10;s9;d12;s8s13;s12;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O4S |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.11357 |
Area: | 523.744 |
Solvation: | -6.98002 |
Coulombic: | -41.4488 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 344.386 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.26 |
LogP (Chemaxon): | 2.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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